4(10)-Thujene
Relevant Data
Food Additives Approved by WHO:
General Information
| Chemical name | 4(10)-Thujene |
| CAS number | 3387-41-5 |
| COE number | 11018 |
| Flavouring type | substances |
| FL No. | 01.059 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 18818 |
| IUPAC Name | 4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexane |
| InChI | InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3 |
| InChI Key | NDVASEGYNIMXJL-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C12CCC(=C)C1C2 |
| Molecular Formula | C10H16 |
| Wikipedia | sabinene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.238 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| Complexity | 179.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w A A A A A A A A A A A A A A A A G A A A A Y A A A A A w A A A A A A A A A A A A A A A A G A A A A A A A D w C A A A A C A A A A A A C A A g B C A A A A A A A g A A A A A A A A A A g A A A I A A Q A A A A A A g A A A A A E A g M A P g A A A A A A A A A A A A A A A A A A A A A A A C A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 136.125 |
| Exact Mass | 136.125 |
| XLogP3 | None |
| XLogP3-AA | 3.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9554 |
| Human Intestinal Absorption | HIA+ | 0.9858 |
| Caco-2 Permeability | Caco2+ | 0.6377 |
| P-glycoprotein Substrate | Substrate | 0.5000 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6944 |
| Non-inhibitor | 0.9002 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7489 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8093 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8700 |
| CYP450 2D6 Substrate | Non-substrate | 0.8564 |
| CYP450 3A4 Substrate | Substrate | 0.5292 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7388 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8078 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9309 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7196 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9272 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7702 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9353 |
| Non-inhibitor | 0.8952 | |
| AMES Toxicity | Non AMES toxic | 0.8854 |
| Carcinogens | Non-carcinogens | 0.7732 |
| Fish Toxicity | High FHMT | 0.9814 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8148 |
| Honey Bee Toxicity | High HBT | 0.8359 |
| Biodegradation | Not ready biodegradable | 0.6323 |
| Acute Oral Toxicity | III | 0.7601 |
| Carcinogenicity (Three-class) | Non-required | 0.4756 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9878 | LogS |
| Caco-2 Permeability | 1.5993 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4519 | LD50, mol/kg |
| Fish Toxicity | -0.1810 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6039 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Bicyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Bicyclic monoterpenoid - Thujane monoterpenoid - Branched unsaturated hydrocarbon - Polycyclic hydrocarbon - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
From ClassyFire